Isomer connectivity

The itinerary of isomerizations by the double turnstile rotation, or (TR)2 is shown in Fig. 9. Figure 9 corresponds to isomerizations when the five ligands are different. The lines connect isomers which fall on the same hemispheres. There are no connections between isomers which fall on different hemispheres i.e., there can be no inversions. Each isomer is connected to six others by (TR)2. The isomers that were connected by... 

MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure eludication. Anal. Chim. Acta 314,141-147. 

Various approaches to the enumeration of connectional isomers have been discussed folding and gluing of a planar lattice section in every possible way, the application of tiling mles,3i,32 the application of hexagon matrix rules, and oth-erg 12,38 appears to have been only one report giving explicit enumeration... 

Acta, 141 (1995). Molgen-F, a Generator of Connectivity Isomers and Stereoisomers for Molecular Structure Elucidation. 

On the geometrical level, we need to constmct all the stereoisomers that belong to a given connectivity isomer (with or without distinguishing conformers). 

This set is the set of constitutional isomers (or connectivity isomers or simply isomers) of molecular formula j. ... 

The evaluation of an orbit transversal is sometimes of limited use since these sets are often very large. For example, there are approximately 10 graphs on n = 11 nodes, there are 4896 mathematically possible connectivity isomers for C6H4O2, 607,376 for C8H10O2 and so on. As a result, the numbers of connectivity isomers become astronomical quite quickly (see the tables in Appendix D). Thus, it makes sense to ask for a method that allows the examination of further cases, e.g. a sample of connectivity isomers in the cases where such an astronomical number of connectivity Isomers exist. 

C10H3 of naphthalene. Enter further restrictions, e.g. the cyclomatic number (the number of bonds minus the number of atoms plus one, see Example 2.31), ring sizes or numbers of aromatic bonds (bonds in aromatic rings, see Definition 2.22). Note the different numbers of connectivity isomers and try to refine the conditions to obtain a single connectivity isomer, naphthalene, in the final run ofMOLGEN. ... 

A possible explanation is chemical instability of many mathematically possible connectivity isomers. This engument can be quantified by evaluating the steric energy (SE). 

For the substituents, we first have to generate all alkyl groups of the form Z-CnH2n+i, 1 < n < 6, i.e. constitutional isomers with the molecular formula C H2n+iZ. A molecular formula-based generation of these isomers yields 33 connectivity isomers (Figure 5.7), that are distributed in the following way ... 

C. Benecke, R. Grund, R. Hohberger, A. Kerber, R. Laue, and T. Wieland. MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation. Anal. Chim. Acta, 314 141-147,1995. 

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